Abstract
Reaction of phenylpiperazine and nitric acid yields the new organic-inorganic hybrid material of phenylpiperazinium (C10H16N2)(NO3)(2)center dot H2O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffraction analysis was employed for the structural characterization. Computational methods were exploited for ground state structure determination and HOMO-LUMO calculations were determined. Detailed studies on ground state structure determinations as well as Electrostatic Potential Surface maps have been estimated by applying second-order Moller-Plesset (MP2) perturbation theory.